LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# Si bcc

units           metal
boundary        p p p

atom_style      atomic
lattice         bcc 3.2488516
Lattice spacing in x,y,z = 3.2488516 3.2488516 3.2488516
region          box block 0 1 0 1 0 1
create_box              1 box
Created orthogonal box = (0 0 0) to (3.2488516 3.2488516 3.2488516)
  1 by 1 by 1 MPI processor grid
create_atoms    1 box
Created 2 atoms
  using lattice units in orthogonal box = (0 0 0) to (3.2488516 3.2488516 3.2488516)
  create_atoms CPU = 0.000 seconds

pair_style      meam/sw/spline
pair_coeff      * * Si.b.meam.sw.spline Si
Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26
mass            * 28.085

fix                     relax all box/relax aniso 0
thermo          1
minimize        0 0 10000 100000
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 2 2 2
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/sw/spline, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/sw/spline, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 4.839 | 4.839 | 4.839 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
         0   0             -8.7404875      0             -8.7404875     -77295.383      34.291748    
         1   0             -8.7409767      0             -8.7409767     -75094.498      34.281461    
         2   0             -8.7414517      0             -8.7414517     -72888.657      34.271177    
         3   0             -8.7419124      0             -8.7419124     -70677.857      34.260895    
         4   0             -8.7423588      0             -8.7423588     -68462.093      34.250614    
         5   0             -8.7427909      0             -8.7427909     -66241.362      34.240336    
         6   0             -8.7432086      0             -8.7432086     -64015.66       34.23006     
         7   0             -8.743612       0             -8.743612      -61784.983      34.219786    
         8   0             -8.7440009      0             -8.7440009     -59549.327      34.209514    
         9   0             -8.7443755      0             -8.7443755     -57308.688      34.199244    
        10   0             -8.7447355      0             -8.7447355     -55063.062      34.188976    
        11   0             -8.7450812      0             -8.7450812     -52812.505      34.17871     
        12   0             -8.7454123      0             -8.7454123     -50557.316      34.168446    
        13   0             -8.7457288      0             -8.7457288     -48297.534      34.158184    
        14   0             -8.7460309      0             -8.7460309     -46033.158      34.147924    
        15   0             -8.7463183      0             -8.7463183     -43764.184      34.137666    
        16   0             -8.7465912      0             -8.7465912     -41490.611      34.127411    
        17   0             -8.7468494      0             -8.7468494     -39212.436      34.117157    
        18   0             -8.747093       0             -8.747093      -36929.656      34.106906    
        19   0             -8.747322       0             -8.747322      -34642.27       34.096656    
        20   0             -8.7475362      0             -8.7475362     -32350.275      34.086409    
        21   0             -8.7477357      0             -8.7477357     -30053.669      34.076163    
        22   0             -8.7479205      0             -8.7479205     -27752.449      34.06592     
        23   0             -8.7480906      0             -8.7480906     -25446.613      34.055679    
        24   0             -8.7482458      0             -8.7482458     -23136.159      34.045439    
        25   0             -8.7483863      0             -8.7483863     -20821.084      34.035202    
        26   0             -8.7485119      0             -8.7485119     -18501.386      34.024967    
        27   0             -8.7486226      0             -8.7486226     -16177.063      34.014734    
        28   0             -8.7487185      0             -8.7487185     -13848.113      34.004503    
        29   0             -8.7487994      0             -8.7487994     -11514.532      33.994274    
        30   0             -8.7488655      0             -8.7488655     -9176.3196      33.984047    
        31   0             -8.7489166      0             -8.7489166     -6833.4722      33.973822    
        32   0             -8.7489527      0             -8.7489527     -4485.9879      33.963599    
        33   0             -8.7489738      0             -8.7489738     -2133.8643      33.953379    
        34   0             -8.74898        0             -8.74898       -0.15827233     33.944126    
        35   0             -8.74898        0             -8.74898       -4.1653555e-06  33.944126    
        36   0             -8.74898        0             -8.74898        9.222924e-10   33.944126    
        37   0             -8.74898        0             -8.74898       -1.3380227e-09  33.944126    
        38   0             -8.74898        0             -8.74898       -1.9424037e-09  33.944126    
        39   0             -8.74898        0             -8.74898        3.4935318e-10  33.944126    
        40   0             -8.74898        0             -8.74898       -1.2926068e-10  33.944126    
        41   0             -8.74898        0             -8.74898        1.0131242e-10  33.944126    
        42   0             -8.74898        0             -8.74898        1.0131242e-10  33.944126    
        43   0             -8.74898        0             -8.74898       -7.4761581e-10  33.944126    
        44   0             -8.74898        0             -8.74898        1.2926068e-10  33.944126    
        45   0             -8.74898        0             -8.74898       -7.4761581e-10  33.944126    
        46   0             -8.74898        0             -8.74898       -5.5547156e-10  33.944126    
        47   0             -8.74898        0             -8.74898       -9.2578593e-10  33.944126    
        48   0             -8.74898        0             -8.74898        4.9608152e-10  33.944126    
        49   0             -8.74898        0             -8.74898       -9.2578593e-10  33.944126    
        50   0             -8.74898        0             -8.74898        1.0201113e-09  33.944126    
        51   0             -8.74898        0             -8.74898       -4.2271735e-10  33.944126    
        52   0             -8.74898        0             -8.74898       -2.6201489e-10  33.944126    
        53   0             -8.74898        0             -8.74898        6.5329045e-10  33.944126    
        54   0             -8.74898        0             -8.74898       -4.2271735e-10  33.944126    
        55   0             -8.74898        0             -8.74898       -2.6201489e-10  33.944126    
        56   0             -8.74898        0             -8.74898        6.5329045e-10  33.944126    
        57   0             -8.74898        0             -8.74898       -4.2271735e-10  33.944126    
        58   0             -8.74898        0             -8.74898       -2.6201489e-10  33.944126    
        59   0             -8.74898        0             -8.74898        6.5329045e-10  33.944126    
        60   0             -8.74898        0             -8.74898       -4.2271735e-10  33.944126    
        61   0             -8.74898        0             -8.74898        1.0480595e-10  33.944126    
        62   0             -8.74898        0             -8.74898       -2.6201489e-10  33.944126    
        63   0             -8.74898        0             -8.74898        1.5860634e-09  33.944126    
        64   0             -8.74898        0             -8.74898       -5.8341981e-10  33.944126    
        65   0             -8.74898        0             -8.74898       -4.2271735e-10  33.944126    
        66   0             -8.74898        0             -8.74898        1.0480595e-10  33.944126    
        67   0             -8.74898        0             -8.74898       -2.6201489e-10  33.944126    
        68   0             -8.74898        0             -8.74898        1.3974127e-10  33.944126    
        69   0             -8.74898        0             -8.74898       -2.3406663e-10  33.944126    
        70   0             -8.74898        0             -8.74898        1.0131242e-09  33.944126    
        71   0             -8.74898        0             -8.74898       -4.2271735e-10  33.944126    
        72   0             -8.74898        0             -8.74898       -4.2271735e-10  33.944126    
        73   0             -8.74898        0             -8.74898        3.5983378e-10  33.944126    
        74   0             -8.74898        0             -8.74898       -4.2271735e-10  33.944126    
        75   0             -8.74898        0             -8.74898       -1.7467659e-10  33.944126    
        76   0             -8.74898        0             -8.74898        1.0131242e-09  33.944126    
        77   0             -8.74898        0             -8.74898       -4.2271735e-10  33.944126    
        78   0             -8.74898        0             -8.74898       -7.1617402e-10  33.944126    
        79   0             -8.74898        0             -8.74898        1.6768953e-10  33.944126    
        80   0             -8.74898        0             -8.74898        1.537154e-10   33.944126    
        81   0             -8.74898        0             -8.74898        3.5983378e-10  33.944126    
        82   0             -8.74898        0             -8.74898       -2.1659897e-10  33.944126    
        83   0             -8.74898        0             -8.74898        9.7120185e-10  33.944126    
        84   0             -8.74898        0             -8.74898       -4.2271735e-10  33.944126    
        85   0             -8.74898        0             -8.74898       -4.2271735e-10  33.944126    
        86   0             -8.74898        0             -8.74898        9.7120185e-10  33.944126    
        87   0             -8.74898        0             -8.74898       -4.716268e-10   33.944126    
        88   0             -8.74898        0             -8.74898       -4.2271735e-10  33.944126    
        89   0             -8.74898        0             -8.74898        2.4454723e-11  33.944126    
        90   0             -8.74898        0             -8.74898       -1.0480595e-11  33.944126    
        91   0             -8.74898        0             -8.74898        8.4892823e-10  33.944126    
        92   0             -8.74898        0             -8.74898        3.7730144e-10  33.944126    
        93   0             -8.74898        0             -8.74898       -1.2332167e-09  33.944126    
        94   0             -8.74898        0             -8.74898        1.484751e-09   33.944126    
        95   0             -8.74898        0             -8.74898       -1.2332167e-09  33.944126    
        96   0             -8.74898        0             -8.74898        9.0133121e-10  33.944126    
        97   0             -8.74898        0             -8.74898       -1.2332167e-09  33.944126    
        98   0             -8.74898        0             -8.74898        1.484751e-09   33.944126    
        99   0             -8.74898        0             -8.74898        1.6070246e-10  33.944126    
       100   0             -8.74898        0             -8.74898       -7.4761581e-10  33.944126    
       101   0             -8.74898        0             -8.74898        3.9826263e-10  33.944126    
       102   0             -8.74898        0             -8.74898        1.6070246e-10  33.944126    
       103   0             -8.74898        0             -8.74898       -3.1092433e-10  33.944126    
       104   0             -8.74898        0             -8.74898        3.9826263e-10  33.944126    
       105   0             -8.74898        0             -8.74898       -3.1092433e-10  33.944126    
       106   0             -8.74898        0             -8.74898        6.4979692e-10  33.944126    
       107   0             -8.74898        0             -8.74898       -3.1092433e-10  33.944126    
       108   0             -8.74898        0             -8.74898        9.6421478e-10  33.944126    
       109   0             -8.74898        0             -8.74898       -1.3275421e-10  33.944126    
       110   0             -8.74898        0             -8.74898       -1.2926068e-10  33.944126    
       111   0             -8.74898        0             -8.74898       -4.0175616e-10  33.944126    
       112   0             -8.74898        0             -8.74898       -8.7338296e-10  33.944126    
       113   0             -8.74898        0             -8.74898       -3.5634025e-10  33.944126    
       114   0             -8.74898        0             -8.74898        2.969502e-10   33.944126    
       115   0             -8.74898        0             -8.74898       -3.5634025e-10  33.944126    
       116   0             -8.74898        0             -8.74898        2.969502e-10   33.944126    
       117   0             -8.74898        0             -8.74898       -4.8210739e-10  33.944126    
       118   0             -8.74898        0             -8.74898        2.969502e-10   33.944126    
       119   0             -8.74898        0             -8.74898        2.969502e-10   33.944126    
       120   0             -8.74898        0             -8.74898       -4.8210739e-10  33.944126    
       121   0             -8.74898        0             -8.74898        2.969502e-10   33.944126    
       122   0             -8.74898        0             -8.74898       -2.0611838e-10  33.944126    
       123   0             -8.74898        0             -8.74898        2.969502e-10   33.944126    
       124   0             -8.74898        0             -8.74898       -2.0611838e-10  33.944126    
       125   0             -8.74898        0             -8.74898       -2.0611838e-10  33.944126    
       126   0             -8.74898        0             -8.74898        2.969502e-10   33.944126    
       127   0             -8.74898        0             -8.74898       -2.0611838e-10  33.944126    
       128   0             -8.74898        0             -8.74898       -4.8560092e-10  33.944126    
       129   0             -8.74898        0             -8.74898        2.969502e-10   33.944126    
       130   0             -8.74898        0             -8.74898       -4.8560092e-10  33.944126    
       131   0             -8.74898        0             -8.74898        2.2358604e-10  33.944126    
       132   0             -8.74898        0             -8.74898        2.969502e-10   33.944126    
       133   0             -8.74898        0             -8.74898       -4.8560092e-10  33.944126    
       134   0             -8.74898        0             -8.74898        1.2227361e-09  33.944126    
       135   0             -8.74898        0             -8.74898       -9.7120185e-10  33.944126    
       136   0             -8.74898        0             -8.74898        2.969502e-10   33.944126    
       137   0             -8.74898        0             -8.74898       -4.8560092e-10  33.944126    
       138   0             -8.74898        0             -8.74898        2.2358604e-10  33.944126    
       139   0             -8.74898        0             -8.74898       -4.8560092e-10  33.944126    
       140   0             -8.74898        0             -8.74898        1.2227361e-09  33.944126    
       141   0             -8.74898        0             -8.74898       -4.8560092e-10  33.944126    
       142   0             -8.74898        0             -8.74898       -4.8560092e-10  33.944126    
       143   0             -8.74898        0             -8.74898        4.6813326e-10  33.944126    
       144   0             -8.74898        0             -8.74898       -4.8560092e-10  33.944126    
       145   0             -8.74898        0             -8.74898       -4.716268e-10   33.944126    
       146   0             -8.74898        0             -8.74898        1.2227361e-09  33.944126    
       147   0             -8.74898        0             -8.74898       -4.8560092e-10  33.944126    
       148   0             -8.74898        0             -8.74898       -4.716268e-10   33.944126    
       149   0             -8.74898        0             -8.74898        4.6813326e-10  33.944126    
       150   0             -8.74898        0             -8.74898       -4.716268e-10   33.944126    
       151   0             -8.74898        0             -8.74898        2.2358604e-10  33.944126    
       152   0             -8.74898        0             -8.74898       -4.716268e-10   33.944126    
       153   0             -8.74898        0             -8.74898        1.9319231e-09  33.944126    
       154   0             -8.74898        0             -8.74898       -6.2184866e-10  33.944126    
       155   0             -8.74898        0             -8.74898       -4.8560092e-10  33.944126    
       156   0             -8.74898        0             -8.74898       -4.716268e-10   33.944126    
       157   0             -8.74898        0             -8.74898        4.6813326e-10  33.944126    
       158   0             -8.74898        0             -8.74898       -4.716268e-10   33.944126    
       159   0             -8.74898        0             -8.74898       -4.716268e-10   33.944126    
       160   0             -8.74898        0             -8.74898        1.4428286e-09  33.944126    
       161   0             -8.74898        0             -8.74898       -4.8560092e-10  33.944126    
       162   0             -8.74898        0             -8.74898       -4.716268e-10   33.944126    
       163   0             -8.74898        0             -8.74898        2.4804076e-10  33.944126    
       164   0             -8.74898        0             -8.74898       -4.716268e-10   33.944126    
       165   0             -8.74898        0             -8.74898        1.9319231e-09  33.944126    
       166   0             -8.74898        0             -8.74898       -6.2184866e-10  33.944126    
       167   0             -8.74898        0             -8.74898       -4.8560092e-10  33.944126    
       168   0             -8.74898        0             -8.74898       -4.716268e-10   33.944126    
       169   0             -8.74898        0             -8.74898       -5.5896509e-11  33.944126    
       170   0             -8.74898        0             -8.74898        1.2227361e-09  33.944126    
       171   0             -8.74898        0             -8.74898       -4.8560092e-10  33.944126    
       172   0             -8.74898        0             -8.74898       -4.716268e-10   33.944126    
       173   0             -8.74898        0             -8.74898       -5.5896509e-11  33.944126    
       174   0             -8.74898        0             -8.74898        5.2402977e-10  33.944126    
       175   0             -8.74898        0             -8.74898       -4.716268e-10   33.944126    
       176   0             -8.74898        0             -8.74898        5.9040688e-10  33.944126    
       177   0             -8.74898        0             -8.74898       -4.716268e-10   33.944126    
       178   0             -8.74898        0             -8.74898       -4.716268e-10   33.944126    
       179   0             -8.74898        0             -8.74898        1.4428286e-09  33.944126    
       180   0             -8.74898        0             -8.74898       -4.9957505e-10  33.944126    
       181   0             -8.74898        0             -8.74898       -4.716268e-10   33.944126    
       182   0             -8.74898        0             -8.74898       -4.716268e-10   33.944126    
       183   0             -8.74898        0             -8.74898        1.0899819e-09  33.944126    
       184   0             -8.74898        0             -8.74898       -4.716268e-10   33.944126    
       185   0             -8.74898        0             -8.74898       -4.716268e-10   33.944126    
       186   0             -8.74898        0             -8.74898        1.4428286e-09  33.944126    
       187   0             -8.74898        0             -8.74898       -3.4236612e-10  33.944126    
       188   0             -8.74898        0             -8.74898       -4.8560092e-10  33.944126    
       189   0             -8.74898        0             -8.74898       -4.716268e-10   33.944126    
       190   0             -8.74898        0             -8.74898        4.9608152e-10  33.944126    
       191   0             -8.74898        0             -8.74898       -4.4367854e-10  33.944126    
       192   0             -8.74898        0             -8.74898       -7.1617402e-10  33.944126    
       193   0             -8.74898        0             -8.74898        1.4428286e-09  33.944126    
       194   0             -8.74898        0             -8.74898       -4.716268e-10   33.944126    
       195   0             -8.74898        0             -8.74898       -3.947691e-10   33.944126    
       196   0             -8.74898        0             -8.74898       -2.1659897e-10  33.944126    
       197   0             -8.74898        0             -8.74898        1.4428286e-09  33.944126    
       198   0             -8.74898        0             -8.74898       -4.8560092e-10  33.944126    
       199   0             -8.74898        0             -8.74898       -4.716268e-10   33.944126    
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      1914   0             -8.74898        0             -8.74898       -3.6682084e-10  33.944126    
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      1916   0             -8.74898        0             -8.74898        2.410537e-10   33.944126    
      1917   0             -8.74898        0             -8.74898        2.410537e-10   33.944126    
      1918   0             -8.74898        0             -8.74898       -2.7563966e-09  33.944126    
      1919   0             -8.74898        0             -8.74898        2.1624962e-09  33.944126    
      1920   0             -8.74898        0             -8.74898        2.410537e-10   33.944126    
      1921   0             -8.74898        0             -8.74898       -6.0787454e-10  33.944126    
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      1923   0             -8.74898        0             -8.74898        2.5502782e-10  33.944126    
      1924   0             -8.74898        0             -8.74898        2.5502782e-10  33.944126    
      1925   0             -8.74898        0             -8.74898       -2.7424225e-09  33.944126    
      1926   0             -8.74898        0             -8.74898        1.5231799e-09  33.944126    
      1927   0             -8.74898        0             -8.74898       -4.2970441e-10  33.944126    
      1928   0             -8.74898        0             -8.74898        2.2742892e-09  33.944126    
      1929   0             -8.74898        0             -8.74898       -2.686526e-09   33.944126    
      1930   0             -8.74898        0             -8.74898        2.3441599e-09  33.944126    
      1931   0             -8.74898        0             -8.74898       -2.686526e-09   33.944126    
      1932   0             -8.74898        0             -8.74898        1.9948067e-09  33.944126    
      1933   0             -8.74898        0             -8.74898        2.410537e-10   33.944126    
      1934   0             -8.74898        0             -8.74898       -2.3686146e-09  33.944126    
      1935   0             -8.74898        0             -8.74898        1.6314794e-09  33.944126    
      1936   0             -8.74898        0             -8.74898       -4.5765267e-10  33.944126    
      1937   0             -8.74898        0             -8.74898        1.320555e-09   33.944126    
      1938   0             -8.74898        0             -8.74898       -2.2638086e-09  33.944126    
      1939   0             -8.74898        0             -8.74898        2.3441599e-09  33.944126    
      1940   0             -8.74898        0             -8.74898       -9.7120185e-10  33.944126    
      1941   0             -8.74898        0             -8.74898       -4.2970441e-10  33.944126    
      1942   0             -8.74898        0             -8.74898        1.320555e-09   33.944126    
      1943   0             -8.74898        0             -8.74898       -9.6072125e-10  33.944126    
      1944   0             -8.74898        0             -8.74898       -4.2970441e-10  33.944126    
      1945   0             -8.74898        0             -8.74898        1.320555e-09   33.944126    
      1946   0             -8.74898        0             -8.74898        2.410537e-10   33.944126    
      1947   0             -8.74898        0             -8.74898       -2.7563966e-09  33.944126    
      1948   0             -8.74898        0             -8.74898        1.9948067e-09  33.944126    
      1949   0             -8.74898        0             -8.74898        2.410537e-10   33.944126    
      1950   0             -8.74898        0             -8.74898        2.410537e-10   33.944126    
      1951   0             -8.74898        0             -8.74898       -2.7563966e-09  33.944126    
      1952   0             -8.74898        0             -8.74898        1.6314794e-09  33.944126    
      1953   0             -8.74898        0             -8.74898       -4.2970441e-10  33.944126    
      1954   0             -8.74898        0             -8.74898        1.320555e-09   33.944126    
      1955   0             -8.74898        0             -8.74898        2.410537e-10   33.944126    
      1956   0             -8.74898        0             -8.74898       -2.3686146e-09  33.944126    
      1957   0             -8.74898        0             -8.74898        2.3441599e-09  33.944126    
      1958   0             -8.74898        0             -8.74898       -6.0787454e-10  33.944126    
      1959   0             -8.74898        0             -8.74898       -5.5896509e-11  33.944126    
      1960   0             -8.74898        0             -8.74898       -5.5896509e-11  33.944126    
      1961   0             -8.74898        0             -8.74898       -5.5896509e-11  33.944126    
      1962   0             -8.74898        0             -8.74898        2.1555091e-09  33.944126    
      1963   0             -8.74898        0             -8.74898       -1.7432724e-09  33.944126    
      1964   0             -8.74898        0             -8.74898       -2.1694833e-09  33.944126    
      1965   0             -8.74898        0             -8.74898        2.200925e-09   33.944126    
      1966   0             -8.74898        0             -8.74898       -5.5896509e-11  33.944126    
      1967   0             -8.74898        0             -8.74898       -5.8341981e-10  33.944126    
      1968   0             -8.74898        0             -8.74898        5.4149743e-10  33.944126    
      1969   0             -8.74898        0             -8.74898       -1.425361e-09   33.944126    
      1970   0             -8.74898        0             -8.74898        8.3495411e-10  33.944126    
      1971   0             -8.74898        0             -8.74898       -1.3485033e-09  33.944126    
      1972   0             -8.74898        0             -8.74898        2.2218862e-09  33.944126    
      1973   0             -8.74898        0             -8.74898       -1.3659709e-09  33.944126    
      1974   0             -8.74898        0             -8.74898       -1.3485033e-09  33.944126    
      1975   0             -8.74898        0             -8.74898        2.2148992e-09  33.944126    
      1976   0             -8.74898        0             -8.74898       -2.7005001e-09  33.944126    
      1977   0             -8.74898        0             -8.74898        2.200925e-09   33.944126    
      1978   0             -8.74898        0             -8.74898        9.3626653e-10  33.944126    
      1979   0             -8.74898        0             -8.74898       -2.1275609e-09  33.944126    
      1980   0             -8.74898        0             -8.74898        1.7712206e-09  33.944126    
      1981   0             -8.74898        0             -8.74898       -2.1135868e-09  33.944126    
      1982   0             -8.74898        0             -8.74898        1.9948067e-09  33.944126    
      1983   0             -8.74898        0             -8.74898       -5.5896509e-10  33.944126    
      1984   0             -8.74898        0             -8.74898        9.3626653e-10  33.944126    
      1985   0             -8.74898        0             -8.74898       -2.1135868e-09  33.944126    
      1986   0             -8.74898        0             -8.74898        1.9948067e-09  33.944126    
      1987   0             -8.74898        0             -8.74898       -5.5896509e-10  33.944126    
      1988   0             -8.74898        0             -8.74898       -5.5896509e-11  33.944126    
      1989   0             -8.74898        0             -8.74898       -8.6639589e-10  33.944126    
      1990   0             -8.74898        0             -8.74898        9.3626653e-10  33.944126    
      1991   0             -8.74898        0             -8.74898       -1.3485033e-09  33.944126    
      1992   0             -8.74898        0             -8.74898        2.2148992e-09  33.944126    
      1993   0             -8.74898        0             -8.74898       -2.7005001e-09  33.944126    
      1994   0             -8.74898        0             -8.74898        2.2148992e-09  33.944126    
      1995   0             -8.74898        0             -8.74898       -2.7005001e-09  33.944126    
      1996   0             -8.74898        0             -8.74898        2.200925e-09   33.944126    
      1997   0             -8.74898        0             -8.74898       -1.3485033e-09  33.944126    
      1998   0             -8.74898        0             -8.74898        2.2148992e-09  33.944126    
      1999   0             -8.74898        0             -8.74898       -2.1135868e-09  33.944126    
      2000   0             -8.74898        0             -8.74898        1.6699082e-09  33.944126    
      2001   0             -8.74898        0             -8.74898       -8.6639589e-10  33.944126    
      2002   0             -8.74898        0             -8.74898        7.8953819e-10  33.944126    
      2003   0             -8.74898        0             -8.74898       -2.7005001e-09  33.944126    
      2004   0             -8.74898        0             -8.74898        2.2288733e-09  33.944126    
      2005   0             -8.74898        0             -8.74898        9.3626653e-10  33.944126    
      2006   0             -8.74898        0             -8.74898       -2.1135868e-09  33.944126    
      2007   0             -8.74898        0             -8.74898        1.9948067e-09  33.944126    
      2008   0             -8.74898        0             -8.74898       -5.5896509e-10  33.944126    
      2009   0             -8.74898        0             -8.74898       -8.6639589e-10  33.944126    
      2010   0             -8.74898        0             -8.74898        7.8953819e-10  33.944126    
      2011   0             -8.74898        0             -8.74898       -8.6639589e-10  33.944126    
      2012   0             -8.74898        0             -8.74898        1.7712206e-09  33.944126    
      2013   0             -8.74898        0             -8.74898       -2.1135868e-09  33.944126    
      2014   0             -8.74898        0             -8.74898        1.9948067e-09  33.944126    
      2015   0             -8.74898        0             -8.74898       -2.1135868e-09  33.944126    
      2016   0             -8.74898        0             -8.74898        1.9948067e-09  33.944126    
      2017   0             -8.74898        0             -8.74898       -5.5896509e-10  33.944126    
      2018   0             -8.74898        0             -8.74898       -5.5896509e-11  33.944126    
      2019   0             -8.74898        0             -8.74898        9.3626653e-10  33.944126    
      2020   0             -8.74898        0             -8.74898       -2.1135868e-09  33.944126    
      2021   0             -8.74898        0             -8.74898        1.9948067e-09  33.944126    
      2022   0             -8.74898        0             -8.74898       -2.1135868e-09  33.944126    
      2023   0             -8.74898        0             -8.74898        1.9948067e-09  33.944126    
      2024   0             -8.74898        0             -8.74898       -5.5896509e-10  33.944126    
      2025   0             -8.74898        0             -8.74898       -5.5896509e-11  33.944126    
      2026   0             -8.74898        0             -8.74898       -9.222924e-10   33.944126    
      2027   0             -8.74898        0             -8.74898        2.2358604e-09  33.944126    
      2028   0             -8.74898        0             -8.74898       -1.7782077e-09  33.944126    
      2029   0             -8.74898        0             -8.74898        8.4194117e-10  33.944126    
      2030   0             -8.74898        0             -8.74898       -1.3624774e-09  33.944126    
      2031   0             -8.74898        0             -8.74898        2.2218862e-09  33.944126    
      2032   0             -8.74898        0             -8.74898       -2.6026812e-09  33.944126    
      2033   0             -8.74898        0             -8.74898        2.2148992e-09  33.944126    
      2034   0             -8.74898        0             -8.74898       -2.2183927e-09  33.944126    
      2035   0             -8.74898        0             -8.74898        2.1869509e-09  33.944126    
      2036   0             -8.74898        0             -8.74898       -2.6026812e-09  33.944126    
      2037   0             -8.74898        0             -8.74898        2.200925e-09   33.944126    
      2038   0             -8.74898        0             -8.74898       -1.0480595e-10  33.944126    
      2039   0             -8.74898        0             -8.74898       -1.1528655e-09  33.944126    
      2040   0             -8.74898        0             -8.74898       -1.2576715e-10  33.944126    
      2041   0             -8.74898        0             -8.74898       -1.8166365e-10  33.944126    
      2042   0             -8.74898        0             -8.74898        1.6594276e-09  33.944126    
      2043   0             -8.74898        0             -8.74898       -3.1441786e-11  33.944126    
      2044   0             -8.74898        0             -8.74898       -2.6550842e-10  33.944126    
      2045   0             -8.74898        0             -8.74898       -2.6550842e-10  33.944126    
      2046   0             -8.74898        0             -8.74898        4.0175616e-10  33.944126    
      2047   0             -8.74898        0             -8.74898        4.8210739e-10  33.944126    
      2048   0             -8.74898        0             -8.74898        2.0961191e-11  33.944126    
      2049   0             -8.74898        0             -8.74898       -3.1441786e-10  33.944126    
      2050   0             -8.74898        0             -8.74898       -3.1441786e-10  33.944126    
      2051   0             -8.74898        0             -8.74898        2.8646961e-10  33.944126    
      2052   0             -8.74898        0             -8.74898       -3.1441786e-10  33.944126    
      2053   0             -8.74898        0             -8.74898        2.8646961e-10  33.944126    
      2054   0             -8.74898        0             -8.74898       -8.2447351e-10  33.944126    
      2055   0             -8.74898        0             -8.74898        2.4804076e-10  33.944126    
      2056   0             -8.74898        0             -8.74898        2.8646961e-10  33.944126    
      2057   0             -8.74898        0             -8.74898       -8.2447351e-10  33.944126    
      2058   0             -8.74898        0             -8.74898        4.0175616e-10  33.944126    
      2059   0             -8.74898        0             -8.74898        2.8646961e-10  33.944126    
      2060   0             -8.74898        0             -8.74898       -3.1441786e-10  33.944126    
      2061   0             -8.74898        0             -8.74898        2.4804076e-10  33.944126    
      2062   0             -8.74898        0             -8.74898       -1.806156e-09   33.944126    
      2063   0             -8.74898        0             -8.74898        1.3974127e-09  33.944126    
      2064   0             -8.74898        0             -8.74898        2.4804076e-10  33.944126    
      2065   0             -8.74898        0             -8.74898       -3.1441786e-10  33.944126    
      2066   0             -8.74898        0             -8.74898        2.4804076e-10  33.944126    
      2067   0             -8.74898        0             -8.74898        2.8646961e-10  33.944126    
      2068   0             -8.74898        0             -8.74898       -8.2447351e-10  33.944126    
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      3297   0             -8.74898        0             -8.74898       -2.0681708e-09  33.944126    
      3298   0             -8.74898        0             -8.74898        1.2786326e-09  33.944126    
      3299   0             -8.74898        0             -8.74898       -1.5720893e-10  33.944126    
      3300   0             -8.74898        0             -8.74898       -2.0122743e-09  33.944126    
      3301   0             -8.74898        0             -8.74898        3.3398164e-09  33.944126    
      3302   0             -8.74898        0             -8.74898       -2.4070434e-09  33.944126    
      3303   0             -8.74898        0             -8.74898        1.8166365e-10  33.944126    
      3304   0             -8.74898        0             -8.74898       -1.1144367e-09  33.944126    
      3305   0             -8.74898        0             -8.74898       -6.3232926e-10  33.944126    
      3306   0             -8.74898        0             -8.74898       -1.0061372e-09  33.944126    
      3307   0             -8.74898        0             -8.74898        2.2638086e-09  33.944126    
      3308   0             -8.74898        0             -8.74898       -4.0175616e-10  33.944126    
      3309   0             -8.74898        0             -8.74898        5.0306858e-10  33.944126    
      3310   0             -8.74898        0             -8.74898       -6.8473224e-10  33.944126    
      3311   0             -8.74898        0             -8.74898        3.947691e-10   33.944126    
      3312   0             -8.74898        0             -8.74898        3.6682084e-10  33.944126    
      3313   0             -8.74898        0             -8.74898        4.2621088e-10  33.944126    
      3314   0             -8.74898        0             -8.74898       -1.3519968e-09  33.944126    
      3315   0             -8.74898        0             -8.74898        2.7948255e-10  33.944126    
      3316   0             -8.74898        0             -8.74898        2.7948255e-10  33.944126    
      3317   0             -8.74898        0             -8.74898       -6.6027751e-10  33.944126    
      3318   0             -8.74898        0             -8.74898       -1.2576715e-09  33.944126    
      3319   0             -8.74898        0             -8.74898        2.1799639e-09  33.944126    
      3320   0             -8.74898        0             -8.74898       -1.0934755e-09  33.944126    
      3321   0             -8.74898        0             -8.74898       -1.2017749e-09  33.944126    
      3322   0             -8.74898        0             -8.74898        1.5755829e-09  33.944126    
      3323   0             -8.74898        0             -8.74898       -1.2576715e-09  33.944126    
      3324   0             -8.74898        0             -8.74898        1.2367103e-09  33.944126    
      3325   0             -8.74898        0             -8.74898       -4.611462e-10   33.944126    
      3326   0             -8.74898        0             -8.74898       -1.2926068e-10  33.944126    
      3327   0             -8.74898        0             -8.74898        1.8026624e-09  33.944126    
      3328   0             -8.74898        0             -8.74898       -1.0795013e-09  33.944126    
      3329   0             -8.74898        0             -8.74898       -3.4935318e-10  33.944126    
      3330   0             -8.74898        0             -8.74898        2.082145e-09   33.944126    
      3331   0             -8.74898        0             -8.74898       -2.0087808e-09  33.944126    
      3332   0             -8.74898        0             -8.74898       -6.9870636e-12  33.944126    
      3333   0             -8.74898        0             -8.74898        3.0044374e-10  33.944126    
      3334   0             -8.74898        0             -8.74898        3.0044374e-10  33.944126    
      3335   0             -8.74898        0             -8.74898        1.096969e-09   33.944126    
      3336   0             -8.74898        0             -8.74898       -6.8473224e-10  33.944126    
      3337   0             -8.74898        0             -8.74898        8.4892823e-10  33.944126    
      3338   0             -8.74898        0             -8.74898       -1.4148804e-09  33.944126    
      3339   0             -8.74898        0             -8.74898        3.9127556e-10  33.944126    
      3340   0             -8.74898        0             -8.74898        3.9127556e-10  33.944126    
      3341   0             -8.74898        0             -8.74898        4.9957505e-10  33.944126    
      3342   0             -8.74898        0             -8.74898        3.8079497e-10  33.944126    
      3343   0             -8.74898        0             -8.74898       -1.0795013e-09  33.944126    
      3344   0             -8.74898        0             -8.74898       -1.2017749e-09  33.944126    
      3345   0             -8.74898        0             -8.74898        2.0961191e-09  33.944126    
      3346   0             -8.74898        0             -8.74898        3.4935318e-12  33.944126    
      3347   0             -8.74898        0             -8.74898        3.4935318e-12  33.944126    
Loop time of 0.148794 on 1 procs for 3347 steps with 2 atoms

94.9% CPU use with 1 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = quadratic factors are zero
  Energy initial, next-to-last, final = 
     -8.74048754954825  -8.74897996145753  -8.74897996145753
  Force two-norm initial, final = 2.865454 2.407019e-15
  Force max component initial, final = 1.6543707 1.3322676e-15
  Final line search alpha, max atom move = 1 1.3322676e-15
  Iterations, force evaluations = 3347 6661

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.090718   | 0.090718   | 0.090718   |   0.0 | 60.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0076926  | 0.0076926  | 0.0076926  |   0.0 |  5.17
Output  | 0.017918   | 0.017918   | 0.017918   |   0.0 | 12.04
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.03247    |            |       | 21.82

Nlocal:              2 ave           2 max           2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            187 ave         187 max         187 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:             58 ave          58 max          58 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:          116 ave         116 max         116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0

variable        cohesive_energy equal pe/atoms
variable        atmVol equal vol/atoms
variable        aLatt equal (2*vol/atoms)^0.333333333333

run                     0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Per MPI rank memory allocation (min/avg/max) = 3.714 | 3.714 | 3.714 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
      3347   0             -8.74898        0             -8.74898        9.4325359e-11  33.944126    
Loop time of 5.89e-07 on 1 procs for 0 steps with 2 atoms

169.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0          | 0          | 0          |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0          | 0          | 0          |   0.0 |  0.00
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 5.89e-07   |            |       |100.00

Nlocal:              2 ave           2 max           2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            187 ave         187 max         187 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:             58 ave          58 max          58 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:          116 ave         116 max         116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0

print           "===================================================="
====================================================
print           "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: -4.37448998072876 eV/atom
print           "Reference cohesive energy:  -4.37 eV/atom"
Reference cohesive energy:  -4.37 eV/atom
print           "Atomic volume               ${atmVol} A^3"
Atomic volume               16.9720627605584 A^3
print           "Lattice constant            ${aLatt} A"
Lattice constant            3.23783620452874 A
print           "Reference lattice constant  3.238 A"
Reference lattice constant  3.238 A
print           "===================================================="
====================================================

#dump           1 all custom 1 bcc.dump id type x y z fx fy fz
#run            0


Total wall time: 0:00:00
